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NbNi3Ge

Alexandria ALEX

Alex-ID: agm003720751 · Space group: I-4m2 (#119)

Basic Information

Formula
NbNi3Ge
Alex-ID
agm003720751
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
164.08
ų
Cell a
4.5136
Å
Cell b
4.5136
Å
Cell c
8.6636
Å
α angle
105.10
°
β angle
105.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNi3Ge
Nb
2.00 · 20.0%
Ni
6.00 · 60.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6216
eV/atom
Formation energy
0.2514
eV/atom
Corrected total energy
-61.5638
eV
Raw total energy
-61.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1994_spg119

Decomposition

Ni3Ge NbNi3 NbNiGe

Computed at

2022-04-16 06:45:38.769224

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003720751).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003720751
data_agm003720751
_cell_length_a     4.51356
_cell_length_b     4.51356
_cell_length_c     8.66361
_cell_angle_alpha  105.09913
_cell_angle_beta   105.09913
_cell_angle_gamma  90.00000
_cell_volume       164.08457
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.59250 0.09250 0.18501 1.00000
  Nb2 Nb 0.90750 0.40750 0.81499 1.00000
  Ni1 Ni 0.61871 0.87504 0.75009 1.00000
  Ni2 Ni 0.12496 0.86862 0.24991 1.00000
  Ni3 Ni 0.12496 0.38129 0.24991 1.00000
  Ni4 Ni 0.13138 0.87504 0.75009 1.00000
  Ni5 Ni 0.32304 0.32304 0.64607 1.00000
  Ni6 Ni 0.67696 0.67696 0.35393 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
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